N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C21H16F2N10O3S — CID 155591836

About N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 155591836) has the molecular formula C21H16F2N10O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 155591836
• Molecular Formula: C21H16F2N10O3S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(-c5nn[nH]n5)nc4)cc23)c1F
• InChI: InChI=1S/C21H16F2N10O3S/c1-2-5-37(35,36)31-17-14(22)4-3-12(15(17)23)18(34)16-13-6-10(7-24-19(13)28-27-16)11-8-25-20(26-9-11)21-29-32-33-30-21/h3-4,6-9,31H,2,5H2,1H3,(H,24,27,28)(H,29,30,32,33)
• InChIKey: JFZWBJJLXTVPPT-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 185.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 155591836) is N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(-c5nn[nH]n5)nc4)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is JFZWBJJLXTVPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N10O3S/c1-2-5-37(35,36)31-17-14(22)4-3-12(15(17)23)18(34)16-13-6-10(7-24-19(13)28-27-16)11-8-25-20(26-9-11)21-29-32-33-30-21/h3-4,6-9,31H,2,5H2,1H3,(H,24,27,28)(H,29,30,32,33).

What are the key properties of N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 526.49 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-[2-(2H-tetrazol-5-yl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).